3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline

C55H47N — CID 170080004

IUPAC3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline
SMILESC1=CCCC(C2Cc3ccccc3NC2c2ccc(C3=CC4=C(c5ccc6ccccc6c5)C5=CC=CCC5C(C5=Cc6ccccc6CC5)=C4CC3)cc2)=C1
InChIInChI=1S/C55H47N/c1-2-14-39(15-3-1)50-35-44-18-8-11-21-52(44)56-55(50)40-26-22-38(23-27-40)43-30-31-49-51(34-43)54(46-29-25-37-13-5-7-17-42(37)33-46)48-20-10-9-19-47(48)53(49)45-28-24-36-12-4-6-16-41(36)32-45/h1-2,4-14,16-18,20-23,25-27,29,32-34,47,50,55-56H,3,15,19,24,28,30-31,35H2
InChIKeyGDSWOOMPXYIECO-UHFFFAOYSA-N
MW721.99 g/mol
LogP13.92
Rot. Bonds5

About 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline

3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 170080004) has the molecular formula C55H47N and a molecular weight of 721.99 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline
PubChem CID170080004
Molecular FormulaC55H47N
Molecular Weight721.99 g/mol
Exact Mass721.37
IUPAC Name3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline
SMILESC1=CCCC(C2Cc3ccccc3NC2c2ccc(C3=CC4=C(c5ccc6ccccc6c5)C5=CC=CCC5C(C5=Cc6ccccc6CC5)=C4CC3)cc2)=C1
InChIInChI=1S/C55H47N/c1-2-14-39(15-3-1)50-35-44-18-8-11-21-52(44)56-55(50)40-26-22-38(23-27-40)43-30-31-49-51(34-43)54(46-29-25-37-13-5-7-17-42(37)33-46)48-20-10-9-19-47(48)53(49)45-28-24-36-12-4-6-16-41(36)32-45/h1-2,4-14,16-18,20-23,25-27,29,32-34,47,50,55-56H,3,15,19,24,28,30-31,35H2
InChIKeyGDSWOOMPXYIECO-UHFFFAOYSA-N
XLogP13.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.99
LogP ≤ 513.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline (CID 170080004) is 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline is C1=CCCC(C2Cc3ccccc3NC2c2ccc(C3=CC4=C(c5ccc6ccccc6c5)C5=CC=CCC5C(C5=Cc6ccccc6CC5)=C4CC3)cc2)=C1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is GDSWOOMPXYIECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N/c1-2-14-39(15-3-1)50-35-44-18-8-11-21-52(44)56-55(50)40-26-22-38(23-27-40)43-30-31-49-51(34-43)54(46-29-25-37-13-5-7-17-42(37)33-46)48-20-10-9-19-47(48)53(49)45-28-24-36-12-4-6-16-41(36)32-45/h1-2,4-14,16-18,20-23,25-27,29,32-34,47,50,55-56H,3,15,19,24,28,30-31,35H2.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline?
3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 721.99 g/mol, XLogP of 13.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 170080004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).